MMsINC Database Search


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MMsINC code: MMs00103558

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H20N2O4/c1-11-8-12(2)18(17-11)9-14(19)10-22-15-6-4-13(5-7-15)16(20)21-3/h4-8,14,19H,9-10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6651 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.36562	SlogP: 1.99284	Reactive groups: 0

Topological Properties
Globularity: 0.0462823	Sterimol/B1: 2.52052	Sterimol/B2: 2.80474	Sterimol/B3: 4.52176
Sterimol/B4: 5.93913	Sterimol/L: 19.4179

Surface and Volume Properties
Accessible surface: 592.352	Positive charged surface: 400.433	Negative charged surface: 191.918	Volume: 297
Hydrophobic surface: 488.853	Hydrophilic surface: 103.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.